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<div class="section" id="quippy-library-reference">
<h1>Quippy library reference<a class="headerlink" href="#quippy-library-reference" title="Permalink to this headline">¶</a></h1>
<p>This section contains library reference material for the core quippy
classes and modules.</p>
<div class="section" id="core-functionality">
<h2>Core functionality<a class="headerlink" href="#core-functionality" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="atoms.html">Atoms objects</a></li>
<li class="toctree-l1"><a class="reference internal" href="io.html">AtomsList and AtomsReader objects for I/O</a></li>
<li class="toctree-l1"><a class="reference internal" href="potential.html">Potential objects</a></li>
</ul>
</div>
</div>
<div class="section" id="structure-generation-manipulation-and-analysis">
<h2>Structure generation, manipulation and analysis<a class="headerlink" href="#structure-generation-manipulation-and-analysis" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="structures.html">Structure building routines</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="descriptors.html">Descriptors for atomic environments</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="crack.html">Tools for fracture simulations</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="clusters.html">Cluster carving routines</a></li>
<li class="toctree-l1"><a class="reference internal" href="find_surface_atoms.html">Identification of atoms on surfaces</a></li>
<li class="toctree-l1"><a class="reference internal" href="real_space_covariance.html">Real-space covariance representation of atomic environments</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="topology.html">Some utilities for topological analysis</a></li>
</ul>
</div>
</div>
<div class="section" id="molecular-dynamics">
<h2>Molecular Dynamics<a class="headerlink" href="#molecular-dynamics" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="dynamicalsystem.html">Molecular Dynamics</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="lotf.html"><cite>Learn on the Fly</cite> embedding scheme</a><ul class="simple">
</ul>
</li>
</ul>
</div>
</div>
<div class="section" id="additional-tools-for-potentials">
<h2>Additional tools for Potentials<a class="headerlink" href="#additional-tools-for-potentials" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="cp2k.html">CP2K I/O and driver</a></li>
<li class="toctree-l1"><a class="reference internal" href="elasticity.html">Elasticity calculations</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="polarization.html">Tools for polarizable potentials</a></li>
<li class="toctree-l1"><a class="reference internal" href="electrostaticembed.html">Tools for electrostatic embedding</a></li>
<li class="toctree-l1"><a class="reference internal" href="phonons.html">Phonon calculation</a><ul class="simple">
</ul>
</li>
</ul>
</div>
</div>
<div class="section" id="mathematical-and-optimisation-tools">
<h2>Mathematical and optimisation tools<a class="headerlink" href="#mathematical-and-optimisation-tools" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="linearalgebra.html">Linear algebra routines</a></li>
<li class="toctree-l1"><a class="reference internal" href="quaternions.html">Quaternions and rotation</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="spline.html">Cubic spline interpolation</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="simplex.html">Nelder and Mead minimisation algorithm</a><ul class="simple">
</ul>
</li>
</ul>
</div>
</div>
<div class="section" id="units-data-and-constants">
<h2>Units, Data and Constants<a class="headerlink" href="#units-data-and-constants" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="periodictable.html">Periodic table data</a></li>
<li class="toctree-l1"><a class="reference internal" href="units.html">Units and physical constants</a></li>
</ul>
</div>
</div>
<div class="section" id="low-level-routines-and-datatypes">
<h2>Low level routines and datatypes<a class="headerlink" href="#low-level-routines-and-datatypes" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="system.html">Low-level system routines</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="connection.html">Connection objects</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="dictionary.html">Fortran Dictionary objects for storing key/value pairs</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="domaindecomposition.html">DomainDecomposition objects</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="table.html">Fortran <code class="docutils literal notranslate"><span class="pre">Table</span></code> for dynamically extendable arrays</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="mpi_context.html">MPI parallel interface</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="paramreader.html">Command line argument parser</a></li>
<li class="toctree-l1"><a class="reference internal" href="fortranio.html">Fortran input/output</a></li>
<li class="toctree-l1"><a class="reference internal" href="farray.html">FortranArray objects for one-based array indexing</a><ul class="simple">
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="util.html">Utility functions</a></li>
<li class="toctree-l1"><a class="reference internal" href="qpxml.html">GAP XML functions</a></li>
</ul>
</div>
</div>
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